While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Organic luminophores displaying one or more forms of luminescence enhancement in solid
state are extremely promising for the development and performance optimization of …

We present a formulation of spin-conserving and spin-flip hybrid time-dependent density
functional theory (TDDFT), including the calculation of analytical forces, which allows for …

The proper detection of drug molecules is key for applications that have an impact in several
fields, ranging from medical treatments to industrial applications. In case of illegal drugs …

We present an investigation of the geometric, electronic, and optical properties of various
bulk MAPbX3 (X= Cl, Br, and I) perovskite systems in different phases and of different …

In pursuit of accessible and interpretable methods for direct and real-time observation of
mechanochemical reactions, we demonstrate a tandem spectroscopic method for monitoring …

We report calculations of the high-harmonic generation spectra of the C60 fullerene
molecule carried out by employing a diverse set of real-time time-dependent quantum …

Polymorph-and coformer-dependent photoluminescence (PL) are among the variety of
novel solid-state PL phenomena recently observed in many molecular crystals. They are of …

We present an efficient implementation of the analytical nuclear gradient of linear-response
time-dependent density functional theory (LR-TDDFT) with the frozen core approximation …

Piezochromic materials, whose luminescence responds to external pressure, have recently
garnered much experimental attention. Computational modeling of piezochromism is of high …